2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol

C29H32ClN3O3 — CID 11504350

About 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol

2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol (PubChem CID 11504350) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol.

Molecular Properties

• Compound Name: 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol
• PubChem CID: 11504350
• Molecular Formula: C29H32ClN3O3
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)n2)cc1
• InChI: InChI=1S/C29H32ClN3O3/c1-2-3-6-18-35-23-12-9-21(10-13-23)26-14-15-27(24-7-4-5-8-25(24)30)33(26)20-22-11-16-28(29(31)32-22)36-19-17-34/h4-5,7-16,34H,2-3,6,17-20H2,1H3,(H2,31,32)
• InChIKey: PDJLJWDUNPWSBA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol?

The IUPAC name of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol (CID 11504350) is 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol.

What is the SMILES notation for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol?

The canonical SMILES for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol is CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)n2)cc1.

What is the InChIKey of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol?

The InChIKey is PDJLJWDUNPWSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-2-3-6-18-35-23-12-9-21(10-13-23)26-14-15-27(24-7-4-5-8-25(24)30)33(26)20-22-11-16-28(29(31)32-22)36-19-17-34/h4-5,7-16,34H,2-3,6,17-20H2,1H3,(H2,31,32).

What are the key properties of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol?

2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol has a molecular weight of 506.05 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]ethanol is sourced from PubChem (CID 11504350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).